Detailed information for compound 1801105

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 303.379 | Formula: C15H17N3O2S
  • H donors: 3 H acceptors: 2 LogP: -0.29 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCNC(=O)c1ccc2c(c1)c1CCSCc1c(=O)[nH]2
  • InChi: 1S/C15H17N3O2S/c16-4-5-17-14(19)9-1-2-13-11(7-9)10-3-6-21-8-12(10)15(20)18-13/h1-2,7H,3-6,8,16H2,(H,17,19)(H,18,20)
  • InChiKey: MJLAGSXFWMJQNH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens poly (ADP-ribose) polymerase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Loa Loa (eye worm) poly(ADP-ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Brugia malayi WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (ADP ribose) polymerase 1 Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum ko:K00774 NAD ADP-ribosyltransferase [EC2.4.2.30], putative Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly adp ribose polymerase 2 Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (adp ribose) polymerase 2 Get druggable targets OG5_128423 All targets in OG5_128423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, putative Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma congolense poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Neospora caninum hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma brucei gambiense poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly ADP ribose polymerase 1 Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Entamoeba histolytica poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, putative Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 2-A, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma brucei poly(adp-ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, putative Get druggable targets OG5_128423 All targets in OG5_128423
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0379 1 1
Schistosoma mansoni zinc finger protein 0.0179 0.384 0.3246
Loa Loa (eye worm) hypothetical protein 0.0179 0.384 0.3553
Loa Loa (eye worm) hypothetical protein 0.0379 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0379 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0179 0.384 0.3553
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0179 0.384 0.294
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0379 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0179 0.384 0.294
Loa Loa (eye worm) hypothetical protein 0.02 0.45 0.4243
Loa Loa (eye worm) hypothetical protein 0.02 0.45 0.4243
Loa Loa (eye worm) hypothetical protein 0.0179 0.384 0.3553
Onchocerca volvulus Protein ultraspiracle homolog 0.0379 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0379 1 1
Schistosoma mansoni thyroid hormone receptor 0.0379 1 1
Brugia malayi hypothetical protein 0.02 0.45 0.3696
Loa Loa (eye worm) hypothetical protein 0.02 0.45 0.4243
Brugia malayi nuclear hormone receptor family member nhr-6 0.0179 0.384 0.294
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0379 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0179 0.384 0.3553
Brugia malayi nuclear receptor NHR-88 0.0379 1 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.1276 0.0868
Loa Loa (eye worm) hypothetical protein 0.0179 0.384 0.3553
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0379 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0179 0.384 0.384
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0174 0.3683 0.5
Brugia malayi ecdysone receptor 0.0179 0.384 0.294
Loa Loa (eye worm) hypothetical protein 0.0179 0.384 0.3553
Schistosoma mansoni retinoid-x-receptor (RXR) 0.02 0.45 0.397
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0379 1 1
Trypanosoma brucei poly(adp-ribose) polymerase 0.0095 0.1276 0.5
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0179 0.384 0.3246
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0379 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0379 1 1
Loa Loa (eye worm) hypothetical protein 0.0379 1 1
Echinococcus granulosus poly ADP ribose polymerase 1 0.0174 0.3683 0.3683
Brugia malayi tailless protein 0.0179 0.384 0.294
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.1276 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.02 0.45 0.3696
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0379 1 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.384 0.3553
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0379 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0379 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0379 1 1
Echinococcus granulosus poly adp ribose polymerase 2 0.0095 0.1276 0.1276
Schistosoma mansoni nuclear receptor 0.0179 0.384 0.3246
Schistosoma mansoni nuclear receptor nhr-48 0.0179 0.384 0.3246
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0379 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0379 1 1
Loa Loa (eye worm) hypothetical protein 0.0379 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0379 1 1
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.1276 0.5
Brugia malayi WGR domain containing protein 0.0174 0.3683 0.2759
Loa Loa (eye worm) hypothetical protein 0.0179 0.384 0.3553
Schistosoma mansoni steroid hormone receptor ad4bp 0.0379 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0379 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0379 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0379 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0179 0.384 0.294
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0379 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0179 0.384 0.384
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0179 0.384 0.294
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.02 0.45 0.3696
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0379 1 1
Loa Loa (eye worm) hypothetical protein 0.0379 1 1
Brugia malayi nuclear hormone receptor 0.0179 0.384 0.294
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0095 0.1276 0.0434
Loa Loa (eye worm) nuclear hormone receptor 0.0179 0.384 0.3553
Brugia malayi nuclear hormone receptor family member odr-7 0.0179 0.384 0.294
Loa Loa (eye worm) hypothetical protein 0.0379 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.02 0.45 0.4243
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0379 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0379 1 1
Brugia malayi Nuclear hormone receptor E75 0.0179 0.384 0.294
Brugia malayi hypothetical protein 0.0179 0.384 0.294
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0379 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0379 1 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.384 0.3553
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.02 0.45 0.45
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0179 0.384 0.294
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0379 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0379 1 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.384 0.3553
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0379 1 1
Brugia malayi nuclear receptor RXR 0.02 0.45 0.3696
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0379 1 1
Brugia malayi nuclear receptor RXR 0.0179 0.384 0.294
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0379 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0179 0.384 0.384
Echinococcus multilocularis thyroid hormone receptor alpha 0.0379 1 1
Brugia malayi hypothetical protein 0.0179 0.384 0.294
Echinococcus granulosus Nuclear hormone receptor HR96 0.0179 0.384 0.384
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0379 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0379 1 1
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.018 0.3892 0.5
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0179 0.384 0.3246
Loa Loa (eye worm) hypothetical protein 0.0179 0.384 0.3553
Brugia malayi nuclear hormone receptor 0.0379 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0379 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0179 0.384 0.384
Brugia malayi photoreceptor-specific nuclear receptor 0.0379 1 1
Schistosoma mansoni coup transcription factor 0.0379 1 1
Loa Loa (eye worm) hypothetical protein 0.0379 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.0179 0.384 0.294
Echinococcus granulosus nuclear receptor nhr 48 0.0179 0.384 0.384
Loa Loa (eye worm) hypothetical protein 0.0179 0.384 0.3553
Brugia malayi nuclear receptor NHR-88 0.0179 0.384 0.294
Schistosoma mansoni thyroid hormone receptor 0.0379 1 1
Schistosoma mansoni nuclear hormone receptor 0.0179 0.384 0.3246
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0179 0.384 0.294
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.02 0.45 0.397
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0179 0.384 0.294
Brugia malayi nuclear receptor NHR-67 0.0179 0.384 0.294
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0379 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0379 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0379 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0379 1 1
Schistosoma mansoni nuclear receptor 0.0179 0.384 0.3246
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0379 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0379 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0379 1 1
Schistosoma mansoni nuclear hormone receptor 0.0179 0.384 0.3246
Loa Loa (eye worm) hypothetical protein 0.02 0.45 0.4243
Brugia malayi Nuclear hormone receptor-like 1 0.02 0.45 0.3696
Loa Loa (eye worm) hypothetical protein 0.0132 0.2407 0.2053
Brugia malayi Nuclear hormone receptor E75 0.0179 0.384 0.294
Loa Loa (eye worm) hypothetical protein 0.02 0.45 0.4243
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0379 1 1
Schistosoma mansoni nuclear hormone receptor 0.0379 1 1
Loa Loa (eye worm) hypothetical protein 0.0379 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0379 1 1
Loa Loa (eye worm) hypothetical protein 0.0379 1 1
Echinococcus granulosus FTZ F1 alpha 0.0379 1 1
Onchocerca volvulus 0.0379 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0379 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0379 1 1
Brugia malayi hypothetical protein 0.02 0.45 0.3696
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0379 1 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.384 0.3553
Brugia malayi conserved hypotetical protein 0.0179 0.384 0.294
Loa Loa (eye worm) hypothetical protein 0.0179 0.384 0.3553
Loa Loa (eye worm) steroid hormone receptor 0.0379 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0379 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0379 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0379 1 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.384 0.3553
Brugia malayi steroid hormone receptor 0.0379 1 1
Loa Loa (eye worm) DR-78 0.0179 0.384 0.3553
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0174 0.3683 0.3074
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0174 0.3683 0.2759

Activities

Activity type Activity value Assay description Source Reference
ED50 (binding) > 30 uM Inhibition of PARP-1 (unknown origin) expressed in CHO-K1 cells assessed as depletion of NAD(P)H after 2 hr by CCK-8 assay ChEMBL. No reference
IC50 (binding) = 0.017 uM Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.